Information card for entry 4027183

Structure parameters

• Formula: C31 H32 Br Cl2 N O3
• Calculated formula: C31 H32 Br Cl2 N O3
• SMILES: c1cccc2CC[C@@H]3[C@H]([C@H](C(=O)OC(C)(C)C)N([C@H]3c12)C(=O)c1ccc(cc1)Br)c1ccccc1.C(Cl)Cl
• Title of publication: Asymmetric Phase-Transfer-Catalyzed Conjugate Addition of Glycine Imine to Exocyclic α,β-Unsaturated Ketones: Construction of Polycyclic Imines Containing Three Stereocenters
• Authors of publication: Jing Nie; Ming-Qing Hua; Heng-Ying Xiong; Yan Zheng; Jun-An Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4209 - 4216
• a: 9.543 ± 0.012 Å
• b: 10.96 ± 0.013 Å
• c: 27.61 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2888 ± 6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.3521
• Weighted residual factors for all reflections included in the refinement: 0.3733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No